3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide

C20H28N4O3 — CID 136518363

IUPAC3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)c1
InChIInChI=1S/C20H28N4O3/c1-14(2)12-21-17(25)16-6-4-5-15(11-16)13-24-9-7-20(8-10-24)18(26)23(3)19(27)22-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyPCDGIXLUITWQED-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.59
Rot. Bonds5

About 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide

3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide (PubChem CID 136518363) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide
PubChem CID136518363
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)c1
InChIInChI=1S/C20H28N4O3/c1-14(2)12-21-17(25)16-6-4-5-15(11-16)13-24-9-7-20(8-10-24)18(26)23(3)19(27)22-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyPCDGIXLUITWQED-UHFFFAOYSA-N
XLogP1.59
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
N-(3-amino-2-methylpropyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119995787
N-(2-methylpropyl)-3-[(2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methyl]benzamide
CID 126791495
N-[2-(methylamino)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 120827373
3-[(4-chloropyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 3238106
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
3-(morpholin-4-ylmethyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95237190
N,3-bis(2-methylpropyl)benzamide
CID 176945198
3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 59387439
N-(3-aminobutyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119497673

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide (CID 136518363) is 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)c1.
What is the InChIKey of 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is PCDGIXLUITWQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)12-21-17(25)16-6-4-5-15(11-16)13-24-9-7-20(8-10-24)18(26)23(3)19(27)22-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,21,25)(H,22,27).
What are the key properties of 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide?
3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 372.47 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 136518363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).